BioLiP

PDB

BioLiP

PDB CCD ID:

9GP

Number of entries in BioLiP:

Chemical formula:

C8 H15 N O7

InChI:

InChI=1S/C8H15NO7/c10-1-3-5(13)6(14)7(15)8(16-3)9-4(12)2-11/h3,5-8,10-11,13-15H,1-2H2,(H,9,12)/t3-,5-,6+,7-,8-/m1/s1

InChIKey:

DIGPTJYOVRRBRM-RHROMQPHSA-N

SMILES:

Software	SMILES
ACDLabs 10.04	O=C(NC1OC(C(O)C(O)C1O)CO)CO
CACTVS 3.341	OC[CH]1O[CH](NC(=O)CO)[CH](O)[CH](O)[CH]1O
OpenEye OEToolkits 1.5.0	C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)NC(=O)CO)O)O)O)O
CACTVS 3.341	OC[C@H]1O[C@@H](NC(=O)CO)[C@H](O)[C@@H](O)[C@@H]1O
OpenEye OEToolkits 1.5.0	C(C1C(C(C(C(O1)NC(=O)CO)O)O)O)O

Name:

N-(hydroxyacetyl)-beta-D-glucopyranosylamine;
N-(hydroxyacetyl)-beta-D-glucosylamine;
N-(hydroxyacetyl)-D-glucosylamine;
N-(hydroxyacetyl)-glucosylamine

ChEMBL:

CHEMBL602684

ZINC:

ZINC000045371349

Reference:

Chengxin Zhang, Xi Zhang, Lydia Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).

Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).